MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01631898

Type: Neutral
Formula: C₁₅H₉F₃N₂O₃

SMILES:

Fc1c(F)c(F)ccc1NC(=O)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H9F3N2O3/c16-11-5-6-12(15(18)14(11)17)19-13(21)7-4-9-2-1-3-10(8-9)20(22)23/h1-8H,(H,19,21)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7195 kcal/mol

Physical Properties
Molecular Weight: 322.242 g/mol	logS: -5.53586	SlogP: 3.664	Reactive groups: 0

Topological Properties
Globularity: 0.00915697	Sterimol/B1: 2.35654	Sterimol/B2: 2.52972	Sterimol/B3: 2.88464
Sterimol/B4: 6.17034	Sterimol/L: 17.9622

Surface and Volume Properties
Accessible surface: 516.243	Positive charged surface: 196.436	Negative charged surface: 319.808	Volume: 258
Hydrophobic surface: 390.537	Hydrophilic surface: 125.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.